GENERAL INFO

Title: 000001228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 2 O 5 P 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1140.85425170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2183 -0.5912 2.0204 2.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6592 -94.5980 -114.4470 12.8882 5.9701 -1.3135

JOB |

Energies

Energy Value Units
SCF Done: -1140.85424447 Eh
Zero-point correction 0.262611 Eh
Thermal correction to Energy 0.281220 Eh
Thermal correction to Enthalpy 0.282164 Eh
Thermal correction to Gibbs Free Energy 0.212750 Eh
Sum of electronic and zero-point Energies -1140.591633 Eh
Sum of electronic and thermal Energies -1140.573025 Eh
Sum of electronic and thermal Enthalpies -1140.572080 Eh
Sum of electronic and thermal Free Energies -1140.641494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2239 -0.2838 -2.0824 2.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9688 -95.1181 -113.5595 -13.6782 3.2674 3.9056

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